(2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone

C27H38O2 — CID 90192160

IUPAC(2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone
SMILESCCCCCCCCCCCCOc1ccc(C(=O)c2c(C)cccc2C)cc1
InChIInChI=1S/C27H38O2/c1-4-5-6-7-8-9-10-11-12-13-21-29-25-19-17-24(18-20-25)27(28)26-22(2)15-14-16-23(26)3/h14-20H,4-13,21H2,1-3H3
InChIKeyCSUMGJZJSFDOKH-UHFFFAOYSA-N
MW394.60 g/mol
LogP7.83
Rot. Bonds14

About (2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone

(2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone (PubChem CID 90192160) has the molecular formula C27H38O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is (2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone.

Molecular Properties

Compound Name(2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone
PubChem CID90192160
Molecular FormulaC27H38O2
Molecular Weight394.60 g/mol
Exact Mass394.29
IUPAC Name(2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone
SMILESCCCCCCCCCCCCOc1ccc(C(=O)c2c(C)cccc2C)cc1
InChIInChI=1S/C27H38O2/c1-4-5-6-7-8-9-10-11-12-13-21-29-25-19-17-24(18-20-25)27(28)26-22(2)15-14-16-23(26)3/h14-20H,4-13,21H2,1-3H3
InChIKeyCSUMGJZJSFDOKH-UHFFFAOYSA-N
XLogP7.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2,6-dimethylphenyl) 4-heptoxybenzoate
CID 23011865
(3-chloro-4-methylphenyl)-(4-octoxyphenyl)methanone
CID 20667937
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
ethane;4-octoxybenzoic acid
CID 144740890
4-hexoxybenzenecarbothioic S-acid
CID 54321336
4-hexadecoxybenzenecarbothioic S-acid
CID 54096930
4-octoxybenzenecarbothioic S-acid
CID 54199647
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
(2,6-dimethylphenyl)-[2-(4-pentoxyphenyl)-3-phosphorosophenyl]methanone
CID 90353038
N'-[2-(2,6-dimethylphenoxy)acetyl]-4-heptoxybenzohydrazide
CID 4950737

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone?
The IUPAC name of (2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone (CID 90192160) is (2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone.
What is the SMILES notation for (2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone?
The canonical SMILES for (2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone is CCCCCCCCCCCCOc1ccc(C(=O)c2c(C)cccc2C)cc1.
What is the InChIKey of (2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone?
The InChIKey is CSUMGJZJSFDOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O2/c1-4-5-6-7-8-9-10-11-12-13-21-29-25-19-17-24(18-20-25)27(28)26-22(2)15-14-16-23(26)3/h14-20H,4-13,21H2,1-3H3.
What are the key properties of (2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone?
(2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone has a molecular weight of 394.60 g/mol, XLogP of 7.83, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone is sourced from PubChem (CID 90192160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).